methyl (2S,4S)-4-(2,6-dimethoxypyrimidine-4-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 490023
• Molecular Formular: C14H20N4O5
• Molecular Mass: 324.3324
• Monoisotopic Mass: 324.14336976
• SMILES: n1c(nc(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)cc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)OC)C
• InChI: InChI=1S/C14H20N4O5/c1-18-7-8(5-10(18)13(20)22-3)15-12(19)9-6-11(21-2)17-14(16-9)23-4/h6,8,10H,5,7H2,1-4H3,(H,15,19)/t8-,10-/m0/s1
• InChIKey: DRYSHJNNQBMEGI-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2,6-dimethoxypyrimidine-4-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(2,6-dimethoxypyrimidine-4-amido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-{[(2,6-dimethoxypyrimidin-4-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.382731
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.0734934
• LogD (pH = 7.4): 0.26392603
• Log P: 0.2704832
• Molar Refractivity: 80.696 cm^3
• Polarizability: 31.031881 Å^3
• Polar Surface Area: 102.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.56
• LOG S: -2.9
• Polar Surface Area: 102.88 Å^2
• Rotatable Bonds: 6